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13984-57-1 molecular structure
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ethyl 5-oxohexanoate

ChemBase ID: 90299
Molecular Formular: C8H14O3
Molecular Mass: 158.19496
Monoisotopic Mass: 158.09429431
SMILES and InChIs

SMILES:
O=C(CCCC(=O)OCC)C
Canonical SMILES:
CCOC(=O)CCCC(=O)C
InChI:
InChI=1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3
InChIKey:
MGPSIDGTLFKDEY-UHFFFAOYSA-N

Cite this record

CBID:90299 http://www.chembase.cn/molecule-90299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-oxohexanoate
IUPAC Traditional name
ethyl 5-oxohexanoate
Synonyms
Ethyl 4-acetylbutyrate
Ethyl 4-acetylbutanoate
Ethyl 5-oxohexanoate
4-Acetylbutyric acid ethyl ester
Ethyl 5-oxohexanoate
4-乙酰基丁酸乙酯
CAS Number
13984-57-1
EC Number
237-776-7
MDL Number
MFCD00009213
Beilstein Number
1762625
PubChem SID
24851527
162077120
PubChem CID
84130

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.429338  H Acceptors
H Donor LogD (pH = 5.5) 0.87841326 
LogD (pH = 7.4) 0.87841326  Log P 0.87841326 
Molar Refractivity 41.2068 cm3 Polarizability 16.33082 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
221-222 °C(lit.) expand Show data source
221-222°C expand Show data source
65°C/0.76mm expand Show data source
Flash Point
156.2 °F expand Show data source
69 °C expand Show data source
69°C expand Show data source
69°C(156°F) expand Show data source
Density
0.989 expand Show data source
0.989 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4275 expand Show data source
n20/D 1.427(lit.) expand Show data source
Hydrophobicity(logP)
0.996 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CH3CO(CH2)3CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 192090 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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